5J9L

Crystal structure of CPT1691 bound to TAK1-TAB1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97926
Spacegroup name	I 2 2 2
Unit cell lengths	58.208, 133.407, 144.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.072 - 2.752
R-factor	0.2142
Rwork	0.213
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o91
RMSD bond length	0.003
RMSD bond angle	0.547
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.750	2.750
Rmerge	0.081
Number of reflections	13998
<I/σ(I)>	15.25
Completeness [%]	92.9
Redundancy	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.75M NaCitrate, 0.1M Tris-HCL, 0.2M NaCl, pH 7.0, 5mM Adenosine